ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C41H72N6O10 — CID 91139672

IUPACditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
SMILESCC(CCCCNCc1nccn1CC(=O)OC(C)(C)C)C(=O)NCCCCC(NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H72N6O10/c1-28(18-14-16-22-42-26-31-43-24-25-47(31)27-33(49)55-39(5,6)7)34(50)44-23-17-15-19-29(35(51)56-40(8,9)10)45-37(53)46-30(36(52)57-41(11,12)13)20-21-32(48)54-38(2,3)4/h24-25,28-30,42H,14-23,26-27H2,1-13H3,(H,44,50)(H2,45,46,53)
InChIKeyKRFFEMWBEQPWRZ-UHFFFAOYSA-N
MW809.06 g/mol
LogP5.25
Rot. Bonds22

About ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 91139672) has the molecular formula C41H72N6O10 and a molecular weight of 809.06 g/mol. Its IUPAC name is ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
PubChem CID91139672
Molecular FormulaC41H72N6O10
Molecular Weight809.06 g/mol
Exact Mass808.53
IUPAC Nameditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
SMILESCC(CCCCNCc1nccn1CC(=O)OC(C)(C)C)C(=O)NCCCCC(NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H72N6O10/c1-28(18-14-16-22-42-26-31-43-24-25-47(31)27-33(49)55-39(5,6)7)34(50)44-23-17-15-19-29(35(51)56-40(8,9)10)45-37(53)46-30(36(52)57-41(11,12)13)20-21-32(48)54-38(2,3)4/h24-25,28-30,42H,14-23,26-27H2,1-13H3,(H,44,50)(H2,45,46,53)
InChIKeyKRFFEMWBEQPWRZ-UHFFFAOYSA-N
XLogP5.25
TPSA205.28 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 91139672) is ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(CCCCNCc1nccn1CC(=O)OC(C)(C)C)C(=O)NCCCCC(NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
The InChIKey is KRFFEMWBEQPWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72N6O10/c1-28(18-14-16-22-42-26-31-43-24-25-47(31)27-33(49)55-39(5,6)7)34(50)44-23-17-15-19-29(35(51)56-40(8,9)10)45-37(53)46-30(36(52)57-41(11,12)13)20-21-32(48)54-38(2,3)4/h24-25,28-30,42H,14-23,26-27H2,1-13H3,(H,44,50)(H2,45,46,53).
What are the key properties of ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 809.06 g/mol, XLogP of 5.25, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[6-[[2-methyl-6-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 91139672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).